<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd">
<html><head><meta name="qrichtext" content="1" /><style type="text/css">
p, li { white-space: pre-wrap; }
</style></head><body style=" font-family:'Sans Serif'; font-size:10pt; font-weight:400; font-style:normal;">
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Try not including the hydrogen atoms in your configuration, and set up larger MINIMUM_DISTANCES to take into account that e.g. two carbons have to stay far enough apart to leave space for a couple of hydrogen atoms in the distance between them. </p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">If this isn't good enough you could try something with bond/angle potentials; I don't know that much about that side of RMCprofile but hopefully someone else on the list will be able to advise.</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br />On Tuesday 10 Jun 2014 13:01:51 或许可以 wrote:<br /></p>
<p style=" margin-top:12px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Dear author,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br /> <br /> I 'm working with local atomic arrangement in disorder materials. When I study the RMCProfile software, I have some questions so need your help.<br /><br /> First, I want to ask the processing methods about Hydrogen element. I study the disorder material through X-ray diffraction, but the material contain Hydrogen element. However, X-ray diffraction likely had no effect on Hydrogen element. So, I hope know your processing methods when you meet Hydrogen element.<br /><br /> Second, it is about 'MINIMUM_DISTANCES' keyword in control data file. When I use RMCProfile to simulate material configuration, I will add 'MINIMUM_DISTANCES' keyword and **.dw file to constrain the simulation. But I found some distances between atoms in configuration result files were smaller than the minimum-distance in **.dat file or **.dw file. I don't know the reason, and hope you can help me.<br /><br /> Thank you very much!<br /><br /></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br /></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:40px; margin-right:40px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">H.Wu<br /></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br /><br /></p></body></html>